N-butan-2-yl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide

C30H34Cl3N3O5S — CID 132757779

IUPACN-butan-2-yl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C30H34Cl3N3O5S/c1-5-20(3)34-30(38)28(6-2)35(18-21-10-11-23(32)17-27(21)33)29(37)19-36(24-9-7-8-22(31)16-24)42(39,40)26-14-12-25(41-4)13-15-26/h7-17,20,28H,5-6,18-19H2,1-4H3,(H,34,38)
InChIKeyWMTUIMMDEHHGSW-UHFFFAOYSA-N
MW655.04 g/mol
LogP6.57
Rot. Bonds13

About N-butan-2-yl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide

N-butan-2-yl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide (PubChem CID 132757779) has the molecular formula C30H34Cl3N3O5S and a molecular weight of 655.04 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
PubChem CID132757779
Molecular FormulaC30H34Cl3N3O5S
Molecular Weight655.04 g/mol
Exact Mass653.13
IUPAC NameN-butan-2-yl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C30H34Cl3N3O5S/c1-5-20(3)34-30(38)28(6-2)35(18-21-10-11-23(32)17-27(21)33)29(37)19-36(24-9-7-8-22(31)16-24)42(39,40)26-14-12-25(41-4)13-15-26/h7-17,20,28H,5-6,18-19H2,1-4H3,(H,34,38)
InChIKeyWMTUIMMDEHHGSW-UHFFFAOYSA-N
XLogP6.57
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.04
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100717838
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132754001
N-butan-2-yl-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 132756403
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 125097022
2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132695892
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 125075035
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133259439
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132755828
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132740602
(2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125055108
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132646106
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125085610

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide?
The IUPAC name of N-butan-2-yl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide (CID 132757779) is N-butan-2-yl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide?
The canonical SMILES for N-butan-2-yl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide is CCC(C)NC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-butan-2-yl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide?
The InChIKey is WMTUIMMDEHHGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl3N3O5S/c1-5-20(3)34-30(38)28(6-2)35(18-21-10-11-23(32)17-27(21)33)29(37)19-36(24-9-7-8-22(31)16-24)42(39,40)26-14-12-25(41-4)13-15-26/h7-17,20,28H,5-6,18-19H2,1-4H3,(H,34,38).
What are the key properties of N-butan-2-yl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide?
N-butan-2-yl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide has a molecular weight of 655.04 g/mol, XLogP of 6.57, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 132757779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).